GENERAL INFO

Title: 000115066
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/93961
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 18 N 2 O 7 S 2
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -2050.97871854 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4640 -1.4982 1.3893 3.2009

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.0360 -168.5177 -173.8873 -22.5579 2.8996 0.7008

JOB |

Energies

Energy Value Units
SCF Done: -2050.97870658 Eh
Zero-point correction 0.326979 Eh
Thermal correction to Energy 0.354923 Eh
Thermal correction to Enthalpy 0.355867 Eh
Thermal correction to Gibbs Free Energy 0.264141 Eh
Sum of electronic and zero-point Energies -2050.651728 Eh
Sum of electronic and thermal Energies -2050.623783 Eh
Sum of electronic and thermal Enthalpies -2050.622839 Eh
Sum of electronic and thermal Free Energies -2050.714566 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5521 0.6370 1.8234 3.2006

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.3008 -172.3821 -167.4489 -6.7478 22.1947 -2.9686

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